2,2-dimethylhexanenitrile

C8H15N — CID 3573562

IUPAC2,2-dimethylhexanenitrile
SMILESCCCCC(C)(C)C#N
InChIInChI=1S/C8H15N/c1-4-5-6-8(2,3)7-9/h4-6H2,1-3H3
InChIKeyLXVMQKREAPQFPN-UHFFFAOYSA-N
MW125.21 g/mol
LogP2.73
Rot. Bonds3

About 2,2-dimethylhexanenitrile

2,2-dimethylhexanenitrile (PubChem CID 3573562) has the molecular formula C8H15N and a molecular weight of 125.21 g/mol. Its IUPAC name is 2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name2,2-dimethylhexanenitrile
PubChem CID3573562
Molecular FormulaC8H15N
Molecular Weight125.21 g/mol
Exact Mass125.12
IUPAC Name2,2-dimethylhexanenitrile
SMILESCCCCC(C)(C)C#N
InChIInChI=1S/C8H15N/c1-4-5-6-8(2,3)7-9/h4-6H2,1-3H3
InChIKeyLXVMQKREAPQFPN-UHFFFAOYSA-N
XLogP2.73
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.21
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylhexanenitrile?
The IUPAC name of 2,2-dimethylhexanenitrile (CID 3573562) is 2,2-dimethylhexanenitrile.
What is the SMILES notation for 2,2-dimethylhexanenitrile?
The canonical SMILES for 2,2-dimethylhexanenitrile is CCCCC(C)(C)C#N.
What is the InChIKey of 2,2-dimethylhexanenitrile?
The InChIKey is LXVMQKREAPQFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N/c1-4-5-6-8(2,3)7-9/h4-6H2,1-3H3.
What are the key properties of 2,2-dimethylhexanenitrile?
2,2-dimethylhexanenitrile has a molecular weight of 125.21 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylhexanenitrile is sourced from PubChem (CID 3573562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).